GENERAL INFO

Title: 000266002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H16N2O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1030.28791092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3112 1.7433 4.4683 4.9723

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6607 -126.5238 -141.0091 5.2809 -5.6300 0.3053

JOB |

Energies

Energy Value Units
SCF Done: -1030.28778041 Eh
Zero-point correction 0.309382 Eh
Thermal correction to Energy 0.328547 Eh
Thermal correction to Enthalpy 0.329491 Eh
Thermal correction to Gibbs Free Energy 0.258717 Eh
Sum of electronic and zero-point Energies -1029.978399 Eh
Sum of electronic and thermal Energies -1029.959233 Eh
Sum of electronic and thermal Enthalpies -1029.958289 Eh
Sum of electronic and thermal Free Energies -1030.029063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2682 1.0791 -4.6848 4.9720

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0185 -130.5323 -141.5951 -5.1940 -3.2266 -2.6397

Report data Creative Commons License
This HTML file Creative Commons License